2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde

C20H22N2O3 — CID 174408811

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESO=CC1C=CC=CC=C1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O3/c23-14-17-4-2-1-3-5-18(17)22-10-8-21(9-11-22)13-16-6-7-19-20(12-16)25-15-24-19/h1-7,12,14,17H,8-11,13,15H2
InChIKeyJJTPIXMOMITKFQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 174408811) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID174408811
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde
SMILESO=CC1C=CC=CC=C1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O3/c23-14-17-4-2-1-3-5-18(17)22-10-8-21(9-11-22)13-16-6-7-19-20(12-16)25-15-24-19/h1-7,12,14,17H,8-11,13,15H2
InChIKeyJJTPIXMOMITKFQ-UHFFFAOYSA-N
XLogP2.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
CID 102369427
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde (CID 174408811) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde is O=CC1C=CC=CC=C1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is JJTPIXMOMITKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-14-17-4-2-1-3-5-18(17)22-10-8-21(9-11-22)13-16-6-7-19-20(12-16)25-15-24-19/h1-7,12,14,17H,8-11,13,15H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 338.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 174408811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).